Ab initio studies on phonon, dielectric, and piezoelectric responses in perovskite‐like bismuth aluminate

作者：Yumin Song, Jian‐Qing Dai, Jie‐Wang Xu, Heming Cheng, Ru‐Yan Li · 发表于：International Journal of Applied Ceramic Technology · 年份：2017 · DOI：10.1111/ijac.12741 · 被引用次数：5 · 研究领域：Ferroelectric and Piezoelectric Materials、Perovskite Materials and Applications、Multiferroics and related materials

Abstract Ab initio method was used to explore the phonon, dielectric, and piezoelectric responses mechanism of the R 3c phase BiAlO 3 with rhombohedral structure by the generalized gradient approximation ( GGA ) of density function theory ( DFT ) and density functional perturbation theory ( DFPT ) using the plane wave ( PAW ) method of VASP code. The lattice parameters calculated from the stability of the structure are consistent with the existing experimental data. The micromechanism of dielectric and piezoelectric response was explored. Through the analysis and research, it can be seen that the large values of dielectric element ε 11 and piezoelectric element e 26 are basically due to low‐frequency infrared ( IR ) active phonons (ω λ = 1.561 and 1.962 TH z) with E irreducible representation.